N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-6-(4-(morpholinomethyl)phenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

ID: ALA3769849

Chembl Id: CHEMBL3769849

Cas Number: 1396770-08-3

PubChem CID: 60160559

Max Phase: Preclinical

Molecular Formula: C29H34N6O3

Molecular Weight: 514.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C29H34N6O3/c1-18(2)35-27-25(16-31-35)23(28(36)30-15-24-19(3)13-20(4)32-29(24)37)14-26(33-27)22-7-5-21(6-8-22)17-34-9-11-38-12-10-34/h5-8,13-14,16,18H,9-12,15,17H2,1-4H3,(H,30,36)(H,32,37)

Standard InChI Key:  WGDUEUOSWFHQIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3769849

   1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 514.63

Molecular Weight (Monoisotopic): 514.2692

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 7.08

CX LogP: 2.27

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.97

References

1. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R..  (2016)  The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat.,  59  (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501]

2.  (2015)  Inhibitors of human EZH2, and methods of use thereof, 

3. Martin MC,Zeng G,Yu J,Schiltz GE.  (2020)  Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer.,  63  (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344]

4. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(2):

• Scientific Literature
• BindingDB Database